U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrH7CN4F5 by Materials Project
Abstract
ZrF5CN4H7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aminoguanidinium molecules and two ZrF5 ribbons oriented in the (1, 0, 0) direction. In each ZrF5 ribbon, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-722270
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; ZrH7CN4F5; C-F-H-N-Zr
- OSTI Identifier:
- 1287451
- DOI:
- https://doi.org/10.17188/1287451
Citation Formats
The Materials Project. Materials Data on ZrH7CN4F5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287451.
The Materials Project. Materials Data on ZrH7CN4F5 by Materials Project. United States. doi:https://doi.org/10.17188/1287451
The Materials Project. 2020.
"Materials Data on ZrH7CN4F5 by Materials Project". United States. doi:https://doi.org/10.17188/1287451. https://www.osti.gov/servlets/purl/1287451. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287451,
title = {Materials Data on ZrH7CN4F5 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrF5CN4H7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aminoguanidinium molecules and two ZrF5 ribbons oriented in the (1, 0, 0) direction. In each ZrF5 ribbon, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.},
doi = {10.17188/1287451},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}